REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2zw3_1_B DATA FIRST_RESID 2 DATA SEQUENCE DWGTLQTILG GVNKHSTSIG KIWLTVLFIF RIMILVVAAK EVWGDEQADF DATA SEQUENCE VcNTLQPGcK NVcYDHYFPI SHIRLWALQL IFVSTPALLV AMHVAYRRHE DATA SEQUENCE KKRKFIKGXX XXXXXXXXXX XXXKVRIEGS LWWTYTSSIF FRVIFEAAFM DATA SEQUENCE YVFYVMYDGF SMQRLVKcNA WPcPNTVDcF VSRPTEKTVF TVFMIAVSGI DATA SEQUENCE CILLNVTELC YLLIRY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.248 176.300 -0.087 0.000 2.045 2 D CA 0.000 53.727 54.000 -0.455 0.000 0.868 2 D CB 0.000 40.625 40.800 -0.291 0.000 0.688 3 W N 1.439 122.763 121.300 0.041 0.000 2.357 3 W HA 0.543 5.190 4.660 -0.023 0.000 0.317 3 W C 1.331 177.887 176.519 0.061 0.000 1.101 3 W CA -0.166 57.210 57.345 0.052 0.000 1.380 3 W CB 1.625 31.113 29.460 0.047 0.000 1.266 3 W HN 0.271 nan 8.180 nan 0.000 0.419 4 G N 0.646 109.636 108.800 0.316 0.000 2.792 4 G HA2 -0.380 3.566 3.960 -0.022 0.000 0.201 4 G HA3 -0.380 3.566 3.960 -0.022 0.000 0.201 4 G C 1.036 176.033 174.900 0.161 0.000 1.322 4 G CA 0.322 45.557 45.100 0.225 0.000 0.910 4 G HN 0.412 nan 8.290 nan 0.000 0.535 5 T N 1.130 115.757 114.554 0.123 0.000 2.833 5 T HA 0.097 4.434 4.350 -0.022 0.000 0.269 5 T C 2.475 177.224 174.700 0.081 0.000 1.054 5 T CA 2.006 64.157 62.100 0.084 0.000 1.135 5 T CB -0.241 68.658 68.868 0.052 0.000 0.869 5 T HN 0.372 nan 8.240 nan 0.000 0.466 6 L N -0.092 121.189 121.223 0.097 0.000 2.249 6 L HA 0.111 4.438 4.340 -0.022 0.000 0.207 6 L C 2.707 179.630 176.870 0.088 0.000 1.090 6 L CA 0.527 55.419 54.840 0.088 0.000 0.802 6 L CB -0.396 41.722 42.059 0.098 0.000 0.947 6 L HN 0.141 nan 8.230 nan 0.000 0.453 7 Q N -0.273 119.590 119.800 0.106 0.000 2.364 7 Q HA -0.106 4.221 4.340 -0.022 0.000 0.207 7 Q C 1.988 178.004 176.000 0.027 0.000 0.970 7 Q CA 1.461 57.307 55.803 0.073 0.000 0.888 7 Q CB -0.385 28.415 28.738 0.102 0.000 0.951 7 Q HN 0.372 nan 8.270 nan 0.000 0.469 8 T N -0.505 114.077 114.554 0.047 0.000 3.044 8 T HA 0.162 4.499 4.350 -0.022 0.000 0.255 8 T C 1.655 176.385 174.700 0.049 0.000 1.073 8 T CA 0.085 62.208 62.100 0.039 0.000 1.125 8 T CB 0.077 68.979 68.868 0.057 0.000 0.908 8 T HN 0.166 nan 8.240 nan 0.000 0.480 9 I N 0.941 121.544 120.570 0.055 0.000 2.264 9 I HA -0.117 4.040 4.170 -0.022 0.000 0.248 9 I C 1.954 178.107 176.117 0.060 0.000 1.111 9 I CA 1.429 62.762 61.300 0.056 0.000 1.382 9 I CB -0.174 37.857 38.000 0.053 0.000 1.060 9 I HN 0.220 nan 8.210 nan 0.000 0.418 10 L N -0.846 120.410 121.223 0.056 0.000 2.537 10 L HA 0.190 4.517 4.340 -0.022 0.000 0.224 10 L C 2.500 179.399 176.870 0.049 0.000 1.065 10 L CA 0.613 55.489 54.840 0.060 0.000 0.860 10 L CB -0.499 41.597 42.059 0.061 0.000 1.086 10 L HN 0.196 nan 8.230 nan 0.000 0.482 11 G N 0.002 108.813 108.800 0.019 0.000 2.403 11 G HA2 -0.120 3.826 3.960 -0.022 0.000 0.216 11 G HA3 -0.120 3.826 3.960 -0.022 0.000 0.216 11 G C 1.082 175.990 174.900 0.013 0.000 1.154 11 G CA 0.595 45.681 45.100 -0.024 0.000 0.784 11 G HN 0.394 nan 8.290 nan 0.000 0.538 12 G N 0.956 109.788 108.800 0.053 0.000 3.209 12 G HA2 0.443 4.389 3.960 -0.022 0.000 0.274 12 G HA3 0.443 4.389 3.960 -0.022 0.000 0.274 12 G C 0.173 175.158 174.900 0.142 0.000 0.850 12 G CA -0.389 44.778 45.100 0.112 0.000 1.907 12 G HN 0.237 nan 8.290 nan 0.000 0.591 13 V N 1.427 121.460 119.914 0.198 0.000 3.376 13 V HA -0.011 4.096 4.120 -0.022 0.000 0.303 13 V C 1.652 177.854 176.094 0.181 0.000 1.100 13 V CA -0.494 61.928 62.300 0.203 0.000 1.126 13 V CB 0.494 32.466 31.823 0.249 0.000 1.085 13 V HN 0.446 nan 8.190 nan 0.000 0.480 14 N N 1.276 120.061 118.700 0.142 0.000 2.007 14 N HA -0.056 4.671 4.740 -0.022 0.000 0.197 14 N C 0.832 176.358 175.510 0.027 0.000 1.050 14 N CA 2.204 55.304 53.050 0.083 0.000 0.856 14 N CB -0.305 38.230 38.487 0.081 0.000 1.050 14 N HN 0.863 nan 8.380 nan 0.000 0.423 15 K N 0.177 120.608 120.400 0.051 0.000 3.098 15 K HA 0.183 4.490 4.320 -0.022 0.000 0.204 15 K C -0.090 176.562 176.600 0.087 0.000 1.210 15 K CA -0.461 55.811 56.287 -0.024 0.000 0.899 15 K CB -1.275 31.232 32.500 0.011 0.000 1.176 15 K HN 0.570 nan 8.250 nan 0.000 0.585 16 H N -1.425 117.748 119.070 0.173 0.000 2.344 16 H HA 0.477 5.020 4.556 -0.022 0.000 0.307 16 H C 0.848 176.289 175.328 0.188 0.000 1.057 16 H CA 0.978 57.158 56.048 0.221 0.000 1.373 16 H CB 0.537 30.129 29.762 -0.284 0.000 1.421 16 H HN 0.793 nan 8.280 nan 0.000 0.532 17 S N 0.724 116.487 115.700 0.106 0.000 2.643 17 S HA 0.470 4.927 4.470 -0.022 0.000 0.270 17 S C -0.367 174.281 174.600 0.080 0.000 1.166 17 S CA -0.362 57.925 58.200 0.146 0.000 0.815 17 S CB 1.507 64.802 63.200 0.157 0.000 1.139 17 S HN 0.424 nan 8.310 nan 0.000 0.472 18 T N -1.236 113.381 114.554 0.106 0.000 3.250 18 T HA 0.719 5.056 4.350 -0.022 0.000 0.391 18 T C 0.353 175.120 174.700 0.112 0.000 1.502 18 T CA 0.507 62.654 62.100 0.079 0.000 1.320 18 T CB 0.075 68.981 68.868 0.063 0.000 1.102 18 T HN 1.477 nan 8.240 nan 0.000 0.610 19 S N 1.943 117.689 115.700 0.077 0.000 2.817 19 S HA 0.508 4.965 4.470 -0.022 0.000 0.262 19 S C 1.227 175.790 174.600 -0.062 0.000 1.051 19 S CA 0.005 58.232 58.200 0.045 0.000 1.185 19 S CB -0.335 62.844 63.200 -0.034 0.000 1.152 19 S HN 0.856 nan 8.310 nan 0.000 0.653 20 I N -0.015 120.524 120.570 -0.052 0.000 4.586 20 I HA -0.283 3.874 4.170 -0.022 0.000 0.195 20 I C 1.366 177.387 176.117 -0.160 0.000 1.533 20 I CA 0.761 61.990 61.300 -0.119 0.000 1.320 20 I CB -1.463 36.417 38.000 -0.200 0.000 2.386 20 I HN 0.406 nan 8.210 nan 0.000 0.279 21 G N 0.123 108.868 108.800 -0.092 0.000 3.324 21 G HA2 0.149 4.095 3.960 -0.022 0.000 0.251 21 G HA3 0.149 4.095 3.960 -0.022 0.000 0.251 21 G C 1.282 176.235 174.900 0.087 0.000 1.072 21 G CA -0.187 44.903 45.100 -0.016 0.000 0.787 21 G HN 0.144 nan 8.290 nan 0.000 0.537 22 K N 1.038 121.502 120.400 0.107 0.000 2.044 22 K HA 0.056 4.363 4.320 -0.022 0.000 0.204 22 K C 2.352 179.065 176.600 0.190 0.000 1.049 22 K CA 1.030 57.425 56.287 0.180 0.000 0.945 22 K CB -0.522 32.134 32.500 0.259 0.000 0.724 22 K HN 0.574 nan 8.250 nan 0.000 0.440 23 I N -3.115 117.567 120.570 0.188 0.000 2.339 23 I HA -0.006 4.151 4.170 -0.022 0.000 0.245 23 I C 2.215 178.468 176.117 0.227 0.000 1.096 23 I CA 0.460 61.871 61.300 0.186 0.000 1.408 23 I CB -0.750 37.350 38.000 0.167 0.000 1.092 23 I HN -0.079 nan 8.210 nan 0.000 0.423 24 W N 1.806 123.116 121.300 0.017 0.000 2.275 24 W HA -0.272 4.375 4.660 -0.022 0.000 0.321 24 W C 2.566 179.085 176.519 0.001 0.000 1.269 24 W CA 2.292 59.635 57.345 -0.004 0.000 1.274 24 W CB -0.714 28.731 29.460 -0.026 0.000 1.141 24 W HN 0.201 nan 8.180 nan 0.000 0.493 25 L N -0.762 120.598 121.223 0.228 0.000 2.083 25 L HA -0.225 4.101 4.340 -0.022 0.000 0.209 25 L C 2.224 179.170 176.870 0.126 0.000 1.083 25 L CA 2.023 56.943 54.840 0.133 0.000 0.752 25 L CB -0.661 41.460 42.059 0.103 0.000 0.899 25 L HN -0.138 nan 8.230 nan 0.000 0.433 26 T N -1.573 113.049 114.554 0.114 0.000 3.014 26 T HA -0.055 4.282 4.350 -0.022 0.000 0.263 26 T C 1.830 176.620 174.700 0.150 0.000 1.078 26 T CA 0.970 63.137 62.100 0.112 0.000 1.135 26 T CB 0.158 69.046 68.868 0.033 0.000 0.895 26 T HN 0.125 nan 8.240 nan 0.000 0.480 27 V N 1.861 121.831 119.914 0.092 0.000 2.407 27 V HA -0.110 3.997 4.120 -0.022 0.000 0.248 27 V C 2.415 178.542 176.094 0.055 0.000 1.055 27 V CA 1.400 63.732 62.300 0.053 0.000 1.049 27 V CB -0.585 31.220 31.823 -0.030 0.000 0.662 27 V HN 0.458 nan 8.190 nan 0.000 0.455 28 L N -1.374 119.846 121.223 -0.005 0.000 2.005 28 L HA -0.162 4.164 4.340 -0.022 0.000 0.207 28 L C 2.402 179.367 176.870 0.159 0.000 1.072 28 L CA 1.986 56.821 54.840 -0.008 0.000 0.744 28 L CB -0.750 41.232 42.059 -0.128 0.000 0.895 28 L HN 0.323 nan 8.230 nan 0.000 0.433 29 F N 1.048 121.017 119.950 0.031 0.000 2.111 29 F HA -0.344 4.170 4.527 -0.022 0.000 0.300 29 F C 2.318 178.157 175.800 0.065 0.000 1.088 29 F CA 1.811 59.839 58.000 0.048 0.000 1.243 29 F CB -0.086 38.936 39.000 0.038 0.000 0.996 29 F HN -0.063 nan 8.300 nan 0.000 0.483 30 I N -1.072 119.688 120.570 0.316 0.000 2.133 30 I HA -0.287 3.870 4.170 -0.022 0.000 0.238 30 I C 2.326 178.510 176.117 0.111 0.000 1.074 30 I CA 1.567 62.987 61.300 0.201 0.000 1.342 30 I CB -0.824 37.285 38.000 0.181 0.000 1.053 30 I HN 0.201 nan 8.210 nan 0.000 0.404 31 F N 2.085 122.017 119.950 -0.029 0.000 2.085 31 F HA -0.369 4.145 4.527 -0.022 0.000 0.299 31 F C 2.768 178.498 175.800 -0.116 0.000 1.096 31 F CA 2.108 60.062 58.000 -0.076 0.000 1.227 31 F CB -0.295 38.640 39.000 -0.108 0.000 0.983 31 F HN -0.116 nan 8.300 nan 0.000 0.482 32 R N 0.176 120.772 120.500 0.160 0.000 2.148 32 R HA -0.137 4.190 4.340 -0.022 0.000 0.227 32 R C 2.135 178.311 176.300 -0.207 0.000 1.103 32 R CA 1.650 57.729 56.100 -0.035 0.000 0.983 32 R CB -0.441 29.838 30.300 -0.035 0.000 0.874 32 R HN 0.522 nan 8.270 nan 0.000 0.451 33 I N 0.155 120.612 120.570 -0.189 0.000 3.419 33 I HA -0.112 4.045 4.170 -0.022 0.000 0.286 33 I C 1.671 177.711 176.117 -0.130 0.000 1.268 33 I CA 0.297 61.502 61.300 -0.157 0.000 1.414 33 I CB 0.247 38.178 38.000 -0.115 0.000 1.074 33 I HN 0.195 nan 8.210 nan 0.000 0.457 34 M N -0.366 119.123 119.600 -0.186 0.000 2.160 34 M HA -0.068 4.399 4.480 -0.022 0.000 0.264 34 M C 2.331 178.471 176.300 -0.267 0.000 1.073 34 M CA 1.619 56.797 55.300 -0.203 0.000 1.142 34 M CB -0.862 31.590 32.600 -0.246 0.000 1.358 34 M HN 0.250 nan 8.290 nan 0.000 0.422 35 I N 0.116 120.419 120.570 -0.446 0.000 2.226 35 I HA -0.301 3.856 4.170 -0.022 0.000 0.245 35 I C 2.259 178.216 176.117 -0.267 0.000 1.100 35 I CA 1.184 62.202 61.300 -0.471 0.000 1.374 35 I CB -0.009 37.594 38.000 -0.662 0.000 1.057 35 I HN 0.212 nan 8.210 nan 0.000 0.413 36 L N -0.064 121.031 121.223 -0.213 0.000 2.109 36 L HA -0.100 4.226 4.340 -0.022 0.000 0.207 36 L C 2.150 179.025 176.870 0.008 0.000 1.086 36 L CA 0.932 55.720 54.840 -0.087 0.000 0.760 36 L CB -0.029 41.969 42.059 -0.103 0.000 0.910 36 L HN 0.075 nan 8.230 nan 0.000 0.437 37 V N -0.699 119.205 119.914 -0.017 0.000 3.592 37 V HA -0.079 4.027 4.120 -0.022 0.000 0.272 37 V C 1.708 177.831 176.094 0.048 0.000 1.228 37 V CA 0.729 63.046 62.300 0.028 0.000 1.173 37 V CB 0.481 32.320 31.823 0.026 0.000 0.873 37 V HN 0.332 nan 8.190 nan 0.000 0.476 38 V N -0.846 119.105 119.914 0.062 0.000 2.743 38 V HA 0.163 4.270 4.120 -0.022 0.000 0.237 38 V C 2.434 178.665 176.094 0.229 0.000 1.113 38 V CA 1.296 63.668 62.300 0.120 0.000 1.141 38 V CB 0.064 31.943 31.823 0.092 0.000 0.873 38 V HN 0.506 nan 8.190 nan 0.000 0.486 39 A N 0.763 123.814 122.820 0.384 0.000 1.863 39 A HA -0.303 4.003 4.320 -0.022 0.000 0.218 39 A C 2.370 180.203 177.584 0.416 0.000 1.233 39 A CA 3.207 55.534 52.037 0.484 0.000 0.655 39 A CB -1.354 18.061 19.000 0.692 0.000 0.839 39 A HN 0.700 nan 8.150 nan 0.000 0.454 40 A N -0.265 122.753 122.820 0.330 0.000 1.862 40 A HA -0.280 4.026 4.320 -0.022 0.000 0.217 40 A C 1.980 179.724 177.584 0.267 0.000 1.251 40 A CA 2.488 54.694 52.037 0.281 0.000 0.673 40 A CB -0.706 18.376 19.000 0.137 0.000 0.843 40 A HN 0.507 nan 8.150 nan 0.000 0.458 41 K N -0.341 120.160 120.400 0.167 0.000 2.360 41 K HA -0.134 4.173 4.320 -0.022 0.000 0.201 41 K C 1.697 178.360 176.600 0.105 0.000 1.046 41 K CA 1.600 57.960 56.287 0.122 0.000 0.945 41 K CB -0.136 32.417 32.500 0.089 0.000 0.750 41 K HN 0.741 nan 8.250 nan 0.000 0.464 42 E N 0.420 120.688 120.200 0.113 0.000 2.121 42 E HA -0.078 4.259 4.350 -0.022 0.000 0.194 42 E C 1.708 178.298 176.600 -0.016 0.000 0.940 42 E CA 0.500 56.925 56.400 0.041 0.000 0.884 42 E CB 0.394 30.108 29.700 0.023 0.000 0.874 42 E HN 0.038 nan 8.360 nan 0.000 0.471 43 V N -1.388 118.498 119.914 -0.046 0.000 3.506 43 V HA 0.118 4.225 4.120 -0.022 0.000 0.263 43 V C 0.996 176.840 176.094 -0.416 0.000 1.203 43 V CA 0.446 62.561 62.300 -0.308 0.000 1.133 43 V CB -0.521 30.965 31.823 -0.561 0.000 0.802 43 V HN 0.349 nan 8.190 nan 0.000 0.459 44 W N 1.193 122.500 121.300 0.013 0.000 2.872 44 W HA 0.490 5.137 4.660 -0.022 0.000 0.266 44 W C 2.499 179.038 176.519 0.033 0.000 1.276 44 W CA 0.461 57.835 57.345 0.049 0.000 1.471 44 W CB -0.666 28.849 29.460 0.092 0.000 1.071 44 W HN 0.235 nan 8.180 nan 0.000 0.619 45 G N 1.335 110.238 108.800 0.171 0.000 2.597 45 G HA2 -0.394 3.553 3.960 -0.022 0.000 0.222 45 G HA3 -0.394 3.553 3.960 -0.022 0.000 0.222 45 G C 0.866 175.784 174.900 0.030 0.000 1.135 45 G CA 2.023 47.171 45.100 0.080 0.000 0.759 45 G HN 0.236 nan 8.290 nan 0.000 0.595 46 D N 0.426 120.824 120.400 -0.004 0.000 2.264 46 D HA -0.004 4.622 4.640 -0.022 0.000 0.208 46 D C 2.454 178.751 176.300 -0.005 0.000 0.966 46 D CA 1.092 55.075 54.000 -0.028 0.000 0.864 46 D CB -0.155 40.603 40.800 -0.071 0.000 0.933 46 D HN 0.749 nan 8.370 nan 0.000 0.499 47 E N 0.877 121.105 120.200 0.046 0.000 2.068 47 E HA -0.439 3.898 4.350 -0.022 0.000 0.207 47 E C 1.991 178.594 176.600 0.005 0.000 1.032 47 E CA 1.531 58.011 56.400 0.134 0.000 0.839 47 E CB -0.320 29.643 29.700 0.440 0.000 0.758 47 E HN 0.301 nan 8.360 nan 0.000 0.457 48 Q N 1.111 120.773 119.800 -0.229 0.000 2.089 48 Q HA 0.028 4.354 4.340 -0.022 0.000 0.195 48 Q C 2.132 178.051 176.000 -0.134 0.000 0.963 48 Q CA 1.640 57.154 55.803 -0.482 0.000 0.834 48 Q CB -0.324 28.008 28.738 -0.677 0.000 0.906 48 Q HN 0.393 nan 8.270 nan 0.000 0.452 49 A N 1.131 123.900 122.820 -0.086 0.000 1.849 49 A HA -0.238 4.069 4.320 -0.022 0.000 0.216 49 A C 1.534 179.119 177.584 0.003 0.000 1.225 49 A CA 2.096 54.109 52.037 -0.039 0.000 0.653 49 A CB -1.298 17.681 19.000 -0.035 0.000 0.844 49 A HN 0.527 nan 8.150 nan 0.000 0.453 50 D N -1.279 119.127 120.400 0.009 0.000 2.355 50 D HA 0.134 4.761 4.640 -0.022 0.000 0.253 50 D C -0.296 176.045 176.300 0.069 0.000 1.187 50 D CA 0.081 54.089 54.000 0.012 0.000 0.900 50 D CB -0.532 40.259 40.800 -0.015 0.000 0.915 50 D HN 0.273 nan 8.370 nan 0.000 0.516 51 F N 1.864 121.777 119.950 -0.061 0.000 2.439 51 F HA 0.186 4.700 4.527 -0.021 0.000 0.356 51 F C 0.039 175.826 175.800 -0.023 0.000 1.161 51 F CA -1.202 56.773 58.000 -0.042 0.000 1.151 51 F CB 0.270 39.249 39.000 -0.036 0.000 1.222 51 F HN -0.225 nan 8.300 nan 0.000 0.558 52 V N 3.911 123.629 119.914 -0.326 0.000 2.350 52 V HA 0.416 4.523 4.120 -0.022 0.000 0.276 52 V C -0.252 175.652 176.094 -0.316 0.000 1.028 52 V CA -1.003 61.143 62.300 -0.256 0.000 0.860 52 V CB 0.220 31.952 31.823 -0.152 0.000 0.990 52 V HN 0.761 nan 8.190 nan 0.000 0.453 53 c N 5.183 123.614 118.600 -0.281 0.000 2.295 53 c HA 0.392 4.948 4.570 -0.022 0.000 0.331 53 c C 0.956 174.984 174.090 -0.104 0.000 1.280 53 c CA -0.376 55.828 56.329 -0.208 0.000 1.746 53 c CB 0.249 42.643 42.510 -0.193 0.000 2.328 53 c HN 0.951 nan 8.230 nan 0.000 0.521 54 N N 2.814 121.486 118.700 -0.047 0.000 2.819 54 N HA 0.105 4.832 4.740 -0.022 0.000 0.284 54 N C -0.239 175.240 175.510 -0.052 0.000 1.196 54 N CA 0.583 53.609 53.050 -0.041 0.000 1.114 54 N CB 0.031 38.520 38.487 0.004 0.000 1.437 54 N HN 0.885 nan 8.380 nan 0.000 0.518 55 T N 0.798 115.313 114.554 -0.066 0.000 2.885 55 T HA 0.343 4.680 4.350 -0.022 0.000 0.322 55 T C 0.088 174.748 174.700 -0.067 0.000 1.387 55 T CA -0.583 61.477 62.100 -0.067 0.000 1.041 55 T CB 0.361 69.183 68.868 -0.077 0.000 1.287 55 T HN -0.004 nan 8.240 nan 0.000 0.491 56 L N 1.872 123.056 121.223 -0.064 0.000 2.607 56 L HA 0.422 4.749 4.340 -0.022 0.000 0.228 56 L C 1.092 177.920 176.870 -0.069 0.000 1.123 56 L CA 0.204 55.007 54.840 -0.061 0.000 0.890 56 L CB -0.520 41.507 42.059 -0.052 0.000 1.103 56 L HN 0.604 nan 8.230 nan 0.000 0.468 57 Q N 1.254 121.003 119.800 -0.085 0.000 2.348 57 Q HA 0.161 4.488 4.340 -0.022 0.000 0.251 57 Q C -1.695 174.232 176.000 -0.121 0.000 1.113 57 Q CA -1.477 54.260 55.803 -0.110 0.000 0.902 57 Q CB 0.878 29.532 28.738 -0.139 0.000 1.333 57 Q HN -0.022 nan 8.270 nan 0.000 0.457 58 P HA -0.282 nan 4.420 nan 0.000 0.212 58 P C 0.929 178.168 177.300 -0.103 0.000 1.128 58 P CA 2.409 65.457 63.100 -0.088 0.000 0.961 58 P CB -0.109 31.547 31.700 -0.074 0.000 0.782 59 G N -1.165 107.539 108.800 -0.161 0.000 2.556 59 G HA2 -0.407 3.540 3.960 -0.022 0.000 0.220 59 G HA3 -0.407 3.540 3.960 -0.022 0.000 0.220 59 G C 1.812 176.649 174.900 -0.105 0.000 1.156 59 G CA 1.296 46.302 45.100 -0.156 0.000 0.766 59 G HN 0.416 nan 8.290 nan 0.000 0.583 60 c N 0.572 119.085 118.600 -0.145 0.000 2.303 60 c HA -0.228 4.328 4.570 -0.022 0.000 0.273 60 c C 2.860 176.950 174.090 0.001 0.000 1.154 60 c CA 2.348 58.620 56.329 -0.094 0.000 1.784 60 c CB -0.815 41.629 42.510 -0.110 0.000 1.993 60 c HN 0.570 nan 8.230 nan 0.000 0.430 61 K N 0.205 120.612 120.400 0.012 0.000 2.044 61 K HA -0.210 4.097 4.320 -0.022 0.000 0.210 61 K C 1.711 178.427 176.600 0.194 0.000 1.049 61 K CA 2.493 58.836 56.287 0.092 0.000 0.927 61 K CB -0.714 31.815 32.500 0.048 0.000 0.713 61 K HN 0.561 nan 8.250 nan 0.000 0.443 62 N N 0.705 119.478 118.700 0.120 0.000 2.069 62 N HA -0.138 4.589 4.740 -0.022 0.000 0.191 62 N C 1.873 177.490 175.510 0.178 0.000 1.031 62 N CA 1.604 54.732 53.050 0.130 0.000 0.852 62 N CB -0.459 38.074 38.487 0.077 0.000 1.018 62 N HN 0.060 nan 8.380 nan 0.000 0.423 63 V N -0.096 119.907 119.914 0.148 0.000 2.427 63 V HA -0.206 3.901 4.120 -0.022 0.000 0.248 63 V C 2.381 178.610 176.094 0.225 0.000 1.051 63 V CA 1.104 63.506 62.300 0.170 0.000 1.048 63 V CB -0.754 31.148 31.823 0.130 0.000 0.666 63 V HN 0.369 nan 8.190 nan 0.000 0.456 64 c N -1.013 117.722 118.600 0.226 0.000 2.446 64 c HA -0.075 4.482 4.570 -0.022 0.000 0.279 64 c C 2.583 176.863 174.090 0.316 0.000 1.366 64 c CA 0.680 57.171 56.329 0.269 0.000 1.763 64 c CB -0.961 41.673 42.510 0.207 0.000 1.929 64 c HN 0.699 nan 8.230 nan 0.000 0.509 65 Y N 1.784 122.149 120.300 0.108 0.000 2.153 65 Y HA -0.123 4.415 4.550 -0.021 0.000 0.289 65 Y C 2.355 178.232 175.900 -0.039 0.000 1.127 65 Y CA 2.156 60.022 58.100 -0.389 0.000 1.131 65 Y CB -0.459 37.718 38.460 -0.473 0.000 0.995 65 Y HN 0.234 nan 8.280 nan 0.000 0.505 66 D N -0.495 120.044 120.400 0.233 0.000 2.095 66 D HA -0.297 4.330 4.640 -0.022 0.000 0.192 66 D C 1.958 178.369 176.300 0.185 0.000 0.990 66 D CA 2.003 56.126 54.000 0.206 0.000 0.836 66 D CB -0.722 40.206 40.800 0.214 0.000 0.979 66 D HN 0.474 nan 8.370 nan 0.000 0.447 67 H N -1.297 117.860 119.070 0.145 0.000 2.520 67 H HA -0.177 4.366 4.556 -0.023 0.000 0.295 67 H C 1.084 176.497 175.328 0.141 0.000 1.096 67 H CA 1.588 57.725 56.048 0.148 0.000 1.249 67 H CB -0.294 29.610 29.762 0.236 0.000 1.365 67 H HN 0.347 nan 8.280 nan 0.000 0.556 68 Y N -2.776 117.514 120.300 -0.017 0.000 2.430 68 Y HA 0.178 4.716 4.550 -0.020 0.000 0.254 68 Y C -0.089 175.938 175.900 0.212 0.000 1.088 68 Y CA -0.396 57.718 58.100 0.023 0.000 1.267 68 Y CB 0.912 39.451 38.460 0.132 0.000 1.204 68 Y HN -0.016 nan 8.280 nan 0.000 0.515 69 F N 0.387 120.133 119.950 -0.341 0.000 2.710 69 F HA 0.377 4.893 4.527 -0.019 0.000 0.345 69 F C -2.202 173.473 175.800 -0.208 0.000 1.362 69 F CA -3.350 54.432 58.000 -0.364 0.000 1.175 69 F CB 0.707 39.036 39.000 -1.118 0.000 1.561 69 F HN -0.107 nan 8.300 nan 0.000 0.593 70 P HA -0.008 nan 4.420 nan 0.000 0.213 70 P C 0.074 177.358 177.300 -0.026 0.000 1.170 70 P CA 1.452 64.517 63.100 -0.059 0.000 0.889 70 P CB 0.620 32.206 31.700 -0.190 0.000 0.782 71 I N -0.443 120.091 120.570 -0.061 0.000 2.405 71 I HA 0.187 4.344 4.170 -0.022 0.000 0.280 71 I C 0.435 176.502 176.117 -0.083 0.000 1.027 71 I CA -0.849 60.393 61.300 -0.097 0.000 1.161 71 I CB 0.958 38.819 38.000 -0.233 0.000 1.300 71 I HN -0.113 nan 8.210 nan 0.000 0.463 72 S N 3.905 119.584 115.700 -0.036 0.000 2.559 72 S HA 0.006 4.462 4.470 -0.022 0.000 0.282 72 S C 1.232 175.605 174.600 -0.377 0.000 1.336 72 S CA 0.080 58.227 58.200 -0.090 0.000 1.037 72 S CB 0.343 63.602 63.200 0.098 0.000 0.853 72 S HN 0.640 nan 8.310 nan 0.000 0.523 73 H N 0.909 119.440 119.070 -0.897 0.000 2.319 73 H HA -0.122 4.421 4.556 -0.021 0.000 0.297 73 H C 1.616 176.470 175.328 -0.789 0.000 1.097 73 H CA 1.711 57.147 56.048 -1.021 0.000 1.285 73 H CB -0.143 29.027 29.762 -0.986 0.000 1.368 73 H HN 0.479 nan 8.280 nan 0.000 0.495 74 I N 0.859 120.947 120.570 -0.803 0.000 2.916 74 I HA -0.128 4.029 4.170 -0.022 0.000 0.267 74 I C 2.005 178.018 176.117 -0.174 0.000 1.263 74 I CA 1.033 62.097 61.300 -0.394 0.000 1.471 74 I CB -0.332 37.312 38.000 -0.593 0.000 1.089 74 I HN 0.020 nan 8.210 nan 0.000 0.468 75 R N -1.266 119.092 120.500 -0.236 0.000 2.254 75 R HA 0.172 4.499 4.340 -0.022 0.000 0.195 75 R C 2.040 178.199 176.300 -0.235 0.000 0.957 75 R CA 0.302 56.299 56.100 -0.172 0.000 1.024 75 R CB 0.116 30.328 30.300 -0.147 0.000 0.952 75 R HN 0.267 nan 8.270 nan 0.000 0.484 76 L N -1.044 119.950 121.223 -0.383 0.000 1.993 76 L HA -0.111 4.216 4.340 -0.022 0.000 0.206 76 L C 1.660 178.481 176.870 -0.081 0.000 1.074 76 L CA 1.543 56.077 54.840 -0.509 0.000 0.746 76 L CB -0.477 40.873 42.059 -1.181 0.000 0.896 76 L HN 0.344 nan 8.230 nan 0.000 0.435 77 W N -0.018 121.404 121.300 0.204 0.000 2.274 77 W HA -0.363 4.283 4.660 -0.023 0.000 0.314 77 W C 2.614 179.140 176.519 0.012 0.000 1.254 77 W CA 0.654 58.056 57.345 0.096 0.000 1.265 77 W CB -0.454 28.995 29.460 -0.019 0.000 1.141 77 W HN 0.281 nan 8.180 nan 0.000 0.505 78 A N 0.141 123.071 122.820 0.183 0.000 1.845 78 A HA -0.180 4.126 4.320 -0.022 0.000 0.215 78 A C 1.886 179.521 177.584 0.086 0.000 1.195 78 A CA 1.618 53.702 52.037 0.079 0.000 0.616 78 A CB -1.150 17.855 19.000 0.008 0.000 0.832 78 A HN 0.282 nan 8.150 nan 0.000 0.443 79 L N -0.805 120.438 121.223 0.034 0.000 2.081 79 L HA -0.297 4.030 4.340 -0.022 0.000 0.212 79 L C 2.890 179.982 176.870 0.370 0.000 1.080 79 L CA 1.954 56.843 54.840 0.082 0.000 0.754 79 L CB -0.459 41.472 42.059 -0.214 0.000 0.893 79 L HN 0.609 nan 8.230 nan 0.000 0.433 80 Q N -0.092 119.979 119.800 0.452 0.000 1.985 80 Q HA -0.246 4.081 4.340 -0.022 0.000 0.207 80 Q C 2.268 178.426 176.000 0.263 0.000 0.996 80 Q CA 1.780 57.925 55.803 0.570 0.000 0.851 80 Q CB -0.133 28.955 28.738 0.582 0.000 0.921 80 Q HN 0.379 nan 8.270 nan 0.000 0.418 81 L N 0.472 121.791 121.223 0.161 0.000 2.261 81 L HA -0.194 4.133 4.340 -0.022 0.000 0.216 81 L C 2.248 179.160 176.870 0.069 0.000 1.114 81 L CA 1.221 56.058 54.840 -0.004 0.000 0.777 81 L CB -0.688 41.299 42.059 -0.120 0.000 0.910 81 L HN 0.447 nan 8.230 nan 0.000 0.440 82 I N -1.433 119.224 120.570 0.143 0.000 2.206 82 I HA -0.273 3.883 4.170 -0.022 0.000 0.239 82 I C 2.399 178.620 176.117 0.172 0.000 1.078 82 I CA 1.094 62.484 61.300 0.150 0.000 1.367 82 I CB -0.289 37.803 38.000 0.153 0.000 1.078 82 I HN 0.002 nan 8.210 nan 0.000 0.413 83 F N 0.531 120.428 119.950 -0.090 0.000 2.075 83 F HA -0.182 4.332 4.527 -0.022 0.000 0.297 83 F C 2.460 178.234 175.800 -0.044 0.000 1.113 83 F CA 1.315 59.133 58.000 -0.304 0.000 1.218 83 F CB -0.971 37.517 39.000 -0.855 0.000 0.984 83 F HN -0.212 nan 8.300 nan 0.000 0.472 84 V N -1.257 118.792 119.914 0.226 0.000 2.867 84 V HA -0.234 3.873 4.120 -0.022 0.000 0.260 84 V C 2.400 178.702 176.094 0.347 0.000 1.099 84 V CA 1.808 64.276 62.300 0.281 0.000 1.122 84 V CB -0.665 31.284 31.823 0.210 0.000 0.708 84 V HN 0.374 nan 8.190 nan 0.000 0.490 85 S N -0.829 115.079 115.700 0.347 0.000 2.414 85 S HA -0.151 4.306 4.470 -0.022 0.000 0.227 85 S C 2.088 176.769 174.600 0.134 0.000 1.022 85 S CA 1.744 60.178 58.200 0.390 0.000 0.958 85 S CB -0.160 63.297 63.200 0.428 0.000 0.797 85 S HN 0.669 nan 8.310 nan 0.000 0.493 86 T N 2.859 117.454 114.554 0.069 0.000 2.652 86 T HA -0.033 4.303 4.350 -0.022 0.000 0.267 86 T C -0.730 173.970 174.700 -0.001 0.000 1.039 86 T CA 1.642 63.730 62.100 -0.019 0.000 1.153 86 T CB -1.343 67.435 68.868 -0.150 0.000 0.863 86 T HN 0.415 nan 8.240 nan 0.000 0.428 87 P HA -0.039 nan 4.420 nan 0.000 0.215 87 P C 1.526 178.801 177.300 -0.042 0.000 1.153 87 P CA 1.355 64.466 63.100 0.019 0.000 0.853 87 P CB -0.252 31.467 31.700 0.032 0.000 0.788 88 A N -0.623 122.154 122.820 -0.073 0.000 1.917 88 A HA -0.183 4.124 4.320 -0.022 0.000 0.219 88 A C 2.175 179.703 177.584 -0.092 0.000 1.182 88 A CA 1.673 53.624 52.037 -0.144 0.000 0.633 88 A CB -1.590 17.253 19.000 -0.261 0.000 0.819 88 A HN 0.154 nan 8.150 nan 0.000 0.448 89 L N -0.756 120.436 121.223 -0.052 0.000 2.477 89 L HA 0.091 4.418 4.340 -0.022 0.000 0.220 89 L C 2.302 179.178 176.870 0.010 0.000 1.106 89 L CA 0.033 54.863 54.840 -0.016 0.000 0.851 89 L CB -0.097 41.961 42.059 -0.003 0.000 0.994 89 L HN 0.416 nan 8.230 nan 0.000 0.462 90 L N -0.329 120.898 121.223 0.007 0.000 2.072 90 L HA -0.105 4.222 4.340 -0.022 0.000 0.205 90 L C 2.368 179.285 176.870 0.079 0.000 1.079 90 L CA 1.413 56.268 54.840 0.025 0.000 0.752 90 L CB -0.135 41.928 42.059 0.007 0.000 0.906 90 L HN 0.030 nan 8.230 nan 0.000 0.436 91 V N 0.847 120.805 119.914 0.074 0.000 2.244 91 V HA -0.241 3.866 4.120 -0.022 0.000 0.244 91 V C 2.972 179.155 176.094 0.150 0.000 1.042 91 V CA 1.696 64.079 62.300 0.139 0.000 1.006 91 V CB -1.117 30.747 31.823 0.068 0.000 0.641 91 V HN 0.564 nan 8.190 nan 0.000 0.446 92 A N -0.895 121.976 122.820 0.084 0.000 2.042 92 A HA -0.328 3.979 4.320 -0.022 0.000 0.222 92 A C 2.117 179.768 177.584 0.111 0.000 1.167 92 A CA 2.688 54.776 52.037 0.085 0.000 0.649 92 A CB -0.579 18.448 19.000 0.045 0.000 0.809 92 A HN 0.508 nan 8.150 nan 0.000 0.457 93 M N -1.652 118.016 119.600 0.114 0.000 2.236 93 M HA -0.014 4.453 4.480 -0.022 0.000 0.266 93 M C 1.891 178.314 176.300 0.205 0.000 1.070 93 M CA 1.900 57.274 55.300 0.124 0.000 1.137 93 M CB -0.610 32.032 32.600 0.071 0.000 1.378 93 M HN 0.653 nan 8.290 nan 0.000 0.426 94 H N -1.303 117.831 119.070 0.107 0.000 2.421 94 H HA -0.105 4.437 4.556 -0.022 0.000 0.298 94 H C 1.888 177.343 175.328 0.211 0.000 1.087 94 H CA 1.444 57.583 56.048 0.151 0.000 1.330 94 H CB 0.319 30.158 29.762 0.128 0.000 1.388 94 H HN 0.296 nan 8.280 nan 0.000 0.526 95 V N 0.713 120.707 119.914 0.133 0.000 2.256 95 V HA -0.077 4.030 4.120 -0.022 0.000 0.240 95 V C 2.633 178.809 176.094 0.137 0.000 1.036 95 V CA 1.554 63.910 62.300 0.093 0.000 1.008 95 V CB -0.778 31.132 31.823 0.145 0.000 0.648 95 V HN 0.559 nan 8.190 nan 0.000 0.453 96 A N -1.725 121.189 122.820 0.156 0.000 2.131 96 A HA -0.235 4.071 4.320 -0.022 0.000 0.220 96 A C 1.989 179.685 177.584 0.187 0.000 1.158 96 A CA 2.184 54.312 52.037 0.151 0.000 0.665 96 A CB -0.699 18.374 19.000 0.122 0.000 0.795 96 A HN 0.819 nan 8.150 nan 0.000 0.460 97 Y N -0.392 119.960 120.300 0.087 0.000 2.190 97 Y HA 0.045 4.582 4.550 -0.022 0.000 0.290 97 Y C 2.489 178.467 175.900 0.129 0.000 1.115 97 Y CA 1.373 59.532 58.100 0.100 0.000 1.107 97 Y CB -0.241 38.281 38.460 0.104 0.000 1.033 97 Y HN 0.149 nan 8.280 nan 0.000 0.502 98 R N 0.128 120.741 120.500 0.188 0.000 2.127 98 R HA -0.171 4.156 4.340 -0.022 0.000 0.238 98 R C 2.455 178.770 176.300 0.024 0.000 1.134 98 R CA 1.546 57.688 56.100 0.070 0.000 0.975 98 R CB -0.277 30.063 30.300 0.066 0.000 0.865 98 R HN 0.336 nan 8.270 nan 0.000 0.447 99 R N -0.184 120.349 120.500 0.054 0.000 2.073 99 R HA -0.130 4.197 4.340 -0.022 0.000 0.229 99 R C 2.373 178.700 176.300 0.044 0.000 1.120 99 R CA 1.218 57.349 56.100 0.053 0.000 0.967 99 R CB -0.279 30.067 30.300 0.077 0.000 0.862 99 R HN 0.338 nan 8.270 nan 0.000 0.436 100 H N 0.348 119.396 119.070 -0.038 0.000 2.423 100 H HA -0.123 4.419 4.556 -0.022 0.000 0.297 100 H C 1.573 176.830 175.328 -0.119 0.000 1.075 100 H CA 1.873 57.884 56.048 -0.062 0.000 1.342 100 H CB 0.339 30.071 29.762 -0.051 0.000 1.395 100 H HN 0.244 nan 8.280 nan 0.000 0.530 101 E N 0.992 121.130 120.200 -0.103 0.000 2.001 101 E HA -0.103 4.234 4.350 -0.022 0.000 0.193 101 E C 2.403 178.899 176.600 -0.174 0.000 0.994 101 E CA 1.399 57.680 56.400 -0.198 0.000 0.815 101 E CB 0.014 29.538 29.700 -0.294 0.000 0.770 101 E HN 0.370 nan 8.360 nan 0.000 0.453 102 K N 0.527 120.894 120.400 -0.056 0.000 2.113 102 K HA -0.232 4.075 4.320 -0.022 0.000 0.208 102 K C 2.255 178.906 176.600 0.085 0.000 1.047 102 K CA 1.605 57.945 56.287 0.089 0.000 0.928 102 K CB -0.191 32.414 32.500 0.175 0.000 0.716 102 K HN 0.054 nan 8.250 nan 0.000 0.446 103 K N 1.201 121.590 120.400 -0.019 0.000 1.973 103 K HA -0.134 4.172 4.320 -0.022 0.000 0.210 103 K C 2.067 178.607 176.600 -0.100 0.000 1.045 103 K CA 1.238 57.504 56.287 -0.036 0.000 0.937 103 K CB -0.009 32.451 32.500 -0.067 0.000 0.721 103 K HN -0.046 nan 8.250 nan 0.000 0.438 104 R N 0.540 120.907 120.500 -0.222 0.000 2.323 104 R HA 0.002 4.329 4.340 -0.022 0.000 0.198 104 R C 1.162 177.324 176.300 -0.229 0.000 0.988 104 R CA 0.581 56.541 56.100 -0.233 0.000 1.041 104 R CB 0.257 30.350 30.300 -0.345 0.000 0.926 104 R HN 0.179 nan 8.270 nan 0.000 0.476 105 K N -1.296 118.924 120.400 -0.299 0.000 2.365 105 K HA 0.085 4.391 4.320 -0.022 0.000 0.195 105 K C 0.273 176.538 176.600 -0.559 0.000 1.079 105 K CA 0.403 56.405 56.287 -0.476 0.000 0.979 105 K CB 0.542 32.633 32.500 -0.683 0.000 0.929 105 K HN 0.054 nan 8.250 nan 0.000 0.523 106 F N 0.066 119.984 119.950 -0.054 0.000 2.654 106 F HA 0.277 4.790 4.527 -0.022 0.000 0.303 106 F C 1.431 177.206 175.800 -0.041 0.000 1.099 106 F CA -0.389 57.587 58.000 -0.041 0.000 1.270 106 F CB 0.102 39.079 39.000 -0.038 0.000 1.024 106 F HN -0.104 nan 8.300 nan 0.000 0.548 107 I N -0.406 120.196 120.570 0.054 0.000 2.867 107 I HA -0.087 4.070 4.170 -0.022 0.000 0.265 107 I C 1.838 177.960 176.117 0.008 0.000 1.162 107 I CA 1.198 62.511 61.300 0.023 0.000 1.471 107 I CB 0.124 38.116 38.000 -0.013 0.000 1.123 107 I HN 0.005 nan 8.210 nan 0.000 0.440 108 K N 0.058 120.451 120.400 -0.013 0.000 2.306 108 K HA 0.382 4.689 4.320 -0.022 0.000 0.200 108 K C 0.547 177.146 176.600 -0.002 0.000 1.083 108 K CA 0.576 56.855 56.287 -0.013 0.000 0.959 108 K CB 0.890 33.371 32.500 -0.032 0.000 0.994 108 K HN 0.408 nan 8.250 nan 0.000 0.492 126 V N 0.497 120.352 119.914 -0.098 0.000 2.951 126 V HA -0.029 4.078 4.120 -0.022 0.000 0.255 126 V C 1.779 177.832 176.094 -0.068 0.000 1.088 126 V CA 1.300 63.547 62.300 -0.088 0.000 1.109 126 V CB -0.221 31.555 31.823 -0.078 0.000 0.724 126 V HN 0.102 nan 8.190 nan 0.000 0.471 127 R N -0.631 119.835 120.500 -0.056 0.000 2.308 127 R HA 0.366 4.693 4.340 -0.022 0.000 0.202 127 R C 1.746 178.043 176.300 -0.004 0.000 0.898 127 R CA 0.335 56.427 56.100 -0.014 0.000 1.046 127 R CB -0.199 30.100 30.300 -0.001 0.000 1.026 127 R HN 0.464 nan 8.270 nan 0.000 0.512 128 I N -0.147 120.385 120.570 -0.064 0.000 2.406 128 I HA -0.097 4.060 4.170 -0.022 0.000 0.249 128 I C 1.774 177.781 176.117 -0.184 0.000 1.122 128 I CA 1.176 62.417 61.300 -0.100 0.000 1.431 128 I CB 0.217 38.124 38.000 -0.154 0.000 1.087 128 I HN 0.244 nan 8.210 nan 0.000 0.424 129 E N -0.026 120.027 120.200 -0.245 0.000 2.318 129 E HA -0.043 4.294 4.350 -0.022 0.000 0.193 129 E C 1.896 178.532 176.600 0.061 0.000 0.998 129 E CA 0.651 56.887 56.400 -0.273 0.000 0.859 129 E CB 0.179 29.673 29.700 -0.343 0.000 0.812 129 E HN 0.560 nan 8.360 nan 0.000 0.492 130 G N 0.440 109.268 108.800 0.047 0.000 2.605 130 G HA2 -0.194 3.753 3.960 -0.022 0.000 0.215 130 G HA3 -0.194 3.753 3.960 -0.022 0.000 0.215 130 G C 1.609 176.648 174.900 0.232 0.000 1.279 130 G CA 0.688 45.844 45.100 0.094 0.000 0.831 130 G HN 0.189 nan 8.290 nan 0.000 0.560 131 S N 0.046 115.871 115.700 0.209 0.000 2.359 131 S HA -0.053 4.403 4.470 -0.022 0.000 0.224 131 S C 2.192 177.030 174.600 0.397 0.000 1.035 131 S CA 0.869 59.247 58.200 0.297 0.000 1.018 131 S CB -0.257 63.077 63.200 0.224 0.000 0.876 131 S HN 0.138 nan 8.310 nan 0.000 0.448 132 L N -0.305 121.131 121.223 0.354 0.000 2.168 132 L HA 0.170 4.497 4.340 -0.022 0.000 0.203 132 L C 1.864 179.092 176.870 0.598 0.000 1.078 132 L CA 1.211 56.306 54.840 0.426 0.000 0.780 132 L CB -1.069 41.231 42.059 0.401 0.000 0.939 132 L HN 0.551 nan 8.230 nan 0.000 0.451 133 W N -1.528 119.870 121.300 0.164 0.000 2.525 133 W HA -0.248 4.399 4.660 -0.022 0.000 0.259 133 W C 2.340 179.058 176.519 0.332 0.000 1.253 133 W CA -0.003 57.443 57.345 0.168 0.000 1.262 133 W CB -0.056 29.464 29.460 0.101 0.000 1.122 133 W HN 0.375 nan 8.180 nan 0.000 0.607 134 W N 1.287 122.770 121.300 0.305 0.000 2.526 134 W HA -0.187 4.460 4.660 -0.022 0.000 0.294 134 W C 2.463 179.071 176.519 0.150 0.000 1.181 134 W CA 1.986 59.447 57.345 0.193 0.000 1.373 134 W CB -0.263 29.290 29.460 0.154 0.000 1.112 134 W HN -0.224 nan 8.180 nan 0.000 0.545 135 T N -2.257 112.414 114.554 0.196 0.000 2.867 135 T HA -0.319 4.018 4.350 -0.022 0.000 0.268 135 T C 1.598 176.291 174.700 -0.013 0.000 1.057 135 T CA 1.398 63.521 62.100 0.038 0.000 1.136 135 T CB -1.292 67.709 68.868 0.222 0.000 0.874 135 T HN 0.297 nan 8.240 nan 0.000 0.466 136 Y N 1.650 121.913 120.300 -0.062 0.000 2.224 136 Y HA -0.124 4.413 4.550 -0.022 0.000 0.289 136 Y C 2.824 178.597 175.900 -0.210 0.000 1.146 136 Y CA 1.741 59.742 58.100 -0.166 0.000 1.182 136 Y CB -0.592 37.685 38.460 -0.304 0.000 0.983 136 Y HN 0.218 nan 8.280 nan 0.000 0.524 137 T N -1.356 113.183 114.554 -0.025 0.000 2.777 137 T HA -0.159 4.178 4.350 -0.022 0.000 0.266 137 T C 2.132 176.622 174.700 -0.349 0.000 1.040 137 T CA 1.687 63.685 62.100 -0.171 0.000 1.141 137 T CB -0.397 68.337 68.868 -0.224 0.000 0.868 137 T HN 0.355 nan 8.240 nan 0.000 0.444 138 S N 0.351 115.756 115.700 -0.492 0.000 2.428 138 S HA -0.033 4.423 4.470 -0.022 0.000 0.230 138 S C 2.233 176.589 174.600 -0.407 0.000 1.014 138 S CA 1.093 58.979 58.200 -0.524 0.000 0.957 138 S CB -0.370 62.438 63.200 -0.654 0.000 0.784 138 S HN 0.595 nan 8.310 nan 0.000 0.499 139 S N 1.908 117.429 115.700 -0.298 0.000 2.343 139 S HA -0.076 4.381 4.470 -0.022 0.000 0.219 139 S C 1.803 176.271 174.600 -0.219 0.000 1.033 139 S CA 1.250 59.332 58.200 -0.198 0.000 1.014 139 S CB -0.581 62.454 63.200 -0.275 0.000 0.915 139 S HN 0.515 nan 8.310 nan 0.000 0.435 140 I N 0.575 120.943 120.570 -0.338 0.000 2.236 140 I HA -0.189 3.968 4.170 -0.022 0.000 0.249 140 I C 2.236 178.264 176.117 -0.148 0.000 1.102 140 I CA 1.814 62.956 61.300 -0.264 0.000 1.365 140 I CB -0.461 37.380 38.000 -0.266 0.000 1.051 140 I HN 0.403 nan 8.210 nan 0.000 0.420 141 F N 1.141 120.914 119.950 -0.295 0.000 2.102 141 F HA -0.256 4.258 4.527 -0.022 0.000 0.298 141 F C 2.147 177.812 175.800 -0.226 0.000 1.105 141 F CA 1.557 59.386 58.000 -0.284 0.000 1.239 141 F CB -0.393 38.373 39.000 -0.390 0.000 0.991 141 F HN -0.110 nan 8.300 nan 0.000 0.474 142 F N 1.465 121.200 119.950 -0.358 0.000 2.095 142 F HA -0.162 4.352 4.527 -0.022 0.000 0.298 142 F C 2.488 177.911 175.800 -0.629 0.000 1.104 142 F CA 1.652 59.285 58.000 -0.612 0.000 1.232 142 F CB -1.264 37.464 39.000 -0.455 0.000 0.987 142 F HN -0.043 nan 8.300 nan 0.000 0.475 143 R N -0.051 120.357 120.500 -0.153 0.000 2.094 143 R HA -0.175 4.152 4.340 -0.022 0.000 0.239 143 R C 1.909 178.132 176.300 -0.129 0.000 1.137 143 R CA 2.117 58.160 56.100 -0.095 0.000 0.943 143 R CB -1.268 28.985 30.300 -0.079 0.000 0.850 143 R HN 0.214 nan 8.270 nan 0.000 0.433 144 V N 0.625 120.422 119.914 -0.195 0.000 2.970 144 V HA -0.097 4.010 4.120 -0.022 0.000 0.260 144 V C 2.135 178.071 176.094 -0.263 0.000 1.100 144 V CA 1.112 63.301 62.300 -0.185 0.000 1.122 144 V CB -0.593 31.131 31.823 -0.164 0.000 0.721 144 V HN 0.284 nan 8.190 nan 0.000 0.483 145 I N -0.752 119.554 120.570 -0.440 0.000 2.353 145 I HA -0.146 4.011 4.170 -0.022 0.000 0.248 145 I C 2.214 178.202 176.117 -0.215 0.000 1.119 145 I CA 1.641 62.670 61.300 -0.452 0.000 1.417 145 I CB 0.040 37.640 38.000 -0.668 0.000 1.078 145 I HN 0.216 nan 8.210 nan 0.000 0.421 146 F N 0.275 120.088 119.950 -0.228 0.000 2.123 146 F HA -0.132 4.382 4.527 -0.022 0.000 0.289 146 F C 2.527 178.117 175.800 -0.350 0.000 1.099 146 F CA 0.183 57.971 58.000 -0.353 0.000 1.234 146 F CB -0.334 38.484 39.000 -0.304 0.000 1.034 146 F HN -0.100 nan 8.300 nan 0.000 0.479 147 E N 0.557 120.763 120.200 0.011 0.000 2.233 147 E HA -0.256 4.081 4.350 -0.022 0.000 0.199 147 E C 1.902 178.529 176.600 0.046 0.000 1.004 147 E CA 1.256 57.671 56.400 0.025 0.000 0.819 147 E CB -0.197 29.520 29.700 0.028 0.000 0.738 147 E HN 0.401 nan 8.360 nan 0.000 0.478 148 A N -0.167 122.660 122.820 0.011 0.000 2.140 148 A HA 0.353 4.660 4.320 -0.022 0.000 0.209 148 A C 2.195 179.839 177.584 0.099 0.000 1.181 148 A CA 0.771 52.832 52.037 0.041 0.000 0.824 148 A CB 0.144 19.129 19.000 -0.024 0.000 0.879 148 A HN 0.205 nan 8.150 nan 0.000 0.480 149 A N -0.426 122.437 122.820 0.072 0.000 1.930 149 A HA 0.077 4.383 4.320 -0.022 0.000 0.217 149 A C 1.819 179.651 177.584 0.413 0.000 1.175 149 A CA 1.460 53.592 52.037 0.159 0.000 0.627 149 A CB -0.554 18.512 19.000 0.110 0.000 0.815 149 A HN 0.401 nan 8.150 nan 0.000 0.443 150 F N -1.338 118.675 119.950 0.106 0.000 2.188 150 F HA 0.050 4.564 4.527 -0.021 0.000 0.289 150 F C 2.227 178.144 175.800 0.196 0.000 1.082 150 F CA 0.898 58.954 58.000 0.094 0.000 1.282 150 F CB -1.324 37.721 39.000 0.075 0.000 1.060 150 F HN 0.277 nan 8.300 nan 0.000 0.493 151 M N -0.056 119.788 119.600 0.407 0.000 2.153 151 M HA -0.335 4.131 4.480 -0.022 0.000 0.253 151 M C 2.001 178.475 176.300 0.291 0.000 1.081 151 M CA 1.820 57.298 55.300 0.298 0.000 1.076 151 M CB -1.109 31.595 32.600 0.174 0.000 1.350 151 M HN 0.238 nan 8.290 nan 0.000 0.401 152 Y N -0.380 120.015 120.300 0.158 0.000 2.092 152 Y HA -0.162 4.375 4.550 -0.022 0.000 0.282 152 Y C 2.121 178.102 175.900 0.135 0.000 1.126 152 Y CA 2.290 60.463 58.100 0.121 0.000 1.111 152 Y CB -0.896 37.613 38.460 0.081 0.000 0.987 152 Y HN 0.046 nan 8.280 nan 0.000 0.489 153 V N 0.120 120.090 119.914 0.093 0.000 2.231 153 V HA -0.376 3.730 4.120 -0.022 0.000 0.248 153 V C 2.254 178.262 176.094 -0.143 0.000 1.054 153 V CA 2.336 64.561 62.300 -0.126 0.000 1.015 153 V CB -1.060 30.673 31.823 -0.150 0.000 0.638 153 V HN 0.483 nan 8.190 nan 0.000 0.444 154 F N -1.851 118.014 119.950 -0.142 0.000 2.380 154 F HA -0.270 4.243 4.527 -0.022 0.000 0.299 154 F C 1.948 177.731 175.800 -0.028 0.000 1.064 154 F CA 1.772 59.656 58.000 -0.193 0.000 1.432 154 F CB -0.058 38.774 39.000 -0.280 0.000 1.089 154 F HN 0.216 nan 8.300 nan 0.000 0.562 155 Y N -2.669 117.647 120.300 0.027 0.000 2.526 155 Y HA 0.095 4.632 4.550 -0.022 0.000 0.265 155 Y C 1.708 177.544 175.900 -0.108 0.000 1.092 155 Y CA 0.298 58.407 58.100 0.015 0.000 1.277 155 Y CB 0.174 38.650 38.460 0.026 0.000 1.228 155 Y HN -0.243 nan 8.280 nan 0.000 0.507 156 V N -0.624 119.198 119.914 -0.153 0.000 2.575 156 V HA -0.182 3.925 4.120 -0.022 0.000 0.242 156 V C 2.081 178.009 176.094 -0.276 0.000 1.045 156 V CA 1.537 63.667 62.300 -0.282 0.000 1.065 156 V CB -0.254 31.219 31.823 -0.584 0.000 0.717 156 V HN 0.348 nan 8.190 nan 0.000 0.467 157 M N -0.116 119.290 119.600 -0.324 0.000 2.159 157 M HA -0.115 4.352 4.480 -0.022 0.000 0.263 157 M C 0.788 176.726 176.300 -0.603 0.000 1.063 157 M CA 1.979 56.990 55.300 -0.481 0.000 1.110 157 M CB -0.199 32.054 32.600 -0.578 0.000 1.374 157 M HN 0.356 nan 8.290 nan 0.000 0.411 158 Y N 1.579 121.697 120.300 -0.304 0.000 2.793 158 Y HA 0.207 4.743 4.550 -0.023 0.000 0.374 158 Y C -0.250 175.522 175.900 -0.212 0.000 1.135 158 Y CA -1.066 56.872 58.100 -0.270 0.000 1.451 158 Y CB -0.391 37.922 38.460 -0.246 0.000 1.541 158 Y HN 0.199 nan 8.280 nan 0.000 0.546 159 D N 1.583 121.895 120.400 -0.147 0.000 2.755 159 D HA -0.189 4.438 4.640 -0.022 0.000 0.227 159 D C 0.957 177.201 176.300 -0.093 0.000 1.211 159 D CA 1.906 55.833 54.000 -0.122 0.000 0.663 159 D CB -0.677 40.053 40.800 -0.117 0.000 0.983 159 D HN 0.897 nan 8.370 nan 0.000 0.407 160 G N 0.293 109.034 108.800 -0.098 0.000 2.545 160 G HA2 -0.222 3.724 3.960 -0.022 0.000 0.216 160 G HA3 -0.222 3.724 3.960 -0.022 0.000 0.216 160 G C 0.355 175.140 174.900 -0.191 0.000 1.314 160 G CA 0.023 45.067 45.100 -0.095 0.000 0.906 160 G HN 0.553 nan 8.290 nan 0.000 0.563 161 F N 0.829 120.599 119.950 -0.301 0.000 2.695 161 F HA 0.678 5.193 4.527 -0.021 0.000 0.303 161 F C 1.059 176.792 175.800 -0.111 0.000 1.091 161 F CA 0.796 58.538 58.000 -0.431 0.000 1.300 161 F CB 0.011 38.730 39.000 -0.469 0.000 1.071 161 F HN 1.162 nan 8.300 nan 0.000 0.578 162 S N 1.257 116.682 115.700 -0.458 0.000 3.144 162 S HA 0.737 5.194 4.470 -0.022 0.000 0.325 162 S C -0.682 173.843 174.600 -0.124 0.000 1.161 162 S CA -0.753 57.294 58.200 -0.256 0.000 0.920 162 S CB 1.613 64.559 63.200 -0.424 0.000 1.340 162 S HN 0.372 nan 8.310 nan 0.000 0.681 163 M N 0.242 119.796 119.600 -0.077 0.000 2.457 163 M HA 0.618 5.084 4.480 -0.022 0.000 0.300 163 M C -1.229 175.062 176.300 -0.015 0.000 1.141 163 M CA -0.672 54.617 55.300 -0.018 0.000 0.901 163 M CB 1.851 34.463 32.600 0.021 0.000 1.687 163 M HN 0.664 nan 8.290 nan 0.000 0.449 164 Q N 1.404 121.210 119.800 0.011 0.000 2.396 164 Q HA 0.380 4.707 4.340 -0.022 0.000 0.221 164 Q C 0.579 176.585 176.000 0.009 0.000 1.025 164 Q CA -0.481 55.319 55.803 -0.006 0.000 0.946 164 Q CB 1.200 29.931 28.738 -0.011 0.000 1.224 164 Q HN 0.696 nan 8.270 nan 0.000 0.539 165 R N -0.289 120.207 120.500 -0.007 0.000 2.075 165 R HA -0.004 4.323 4.340 -0.022 0.000 0.232 165 R C 0.545 176.822 176.300 -0.040 0.000 1.126 165 R CA 0.921 57.033 56.100 0.020 0.000 0.963 165 R CB -0.174 30.159 30.300 0.055 0.000 0.858 165 R HN 0.590 nan 8.270 nan 0.000 0.435 166 L N -2.373 118.724 121.223 -0.210 0.000 2.354 166 L HA 0.706 5.032 4.340 -0.022 0.000 0.264 166 L C -0.842 175.822 176.870 -0.344 0.000 1.008 166 L CA -0.847 53.641 54.840 -0.586 0.000 0.819 166 L CB 2.152 43.510 42.059 -1.168 0.000 1.339 166 L HN -0.323 nan 8.230 nan 0.000 0.420 167 V N 1.965 121.657 119.914 -0.370 0.000 2.769 167 V HA 0.544 4.650 4.120 -0.022 0.000 0.312 167 V C -0.569 175.337 176.094 -0.314 0.000 1.061 167 V CA -0.687 61.472 62.300 -0.234 0.000 0.931 167 V CB 2.247 33.972 31.823 -0.162 0.000 1.010 167 V HN 0.852 nan 8.190 nan 0.000 0.433 168 K N 3.933 124.220 120.400 -0.188 0.000 2.266 168 K HA 0.426 4.733 4.320 -0.022 0.000 0.274 168 K C -0.731 175.792 176.600 -0.127 0.000 1.090 168 K CA 0.056 56.255 56.287 -0.147 0.000 0.925 168 K CB 0.661 33.122 32.500 -0.064 0.000 1.225 168 K HN 0.725 nan 8.250 nan 0.000 0.458 169 c N 3.534 122.014 118.600 -0.201 0.000 2.295 169 c HA 0.366 4.922 4.570 -0.022 0.000 0.331 169 c C 0.906 174.999 174.090 0.004 0.000 1.280 169 c CA -0.723 55.501 56.329 -0.175 0.000 1.746 169 c CB -0.221 42.101 42.510 -0.313 0.000 2.328 169 c HN 0.973 nan 8.230 nan 0.000 0.521 170 N N 3.477 122.261 118.700 0.139 0.000 2.295 170 N HA 0.155 4.882 4.740 -0.022 0.000 0.221 170 N C 0.642 176.216 175.510 0.107 0.000 1.129 170 N CA -0.104 53.014 53.050 0.113 0.000 0.836 170 N CB 0.220 38.787 38.487 0.133 0.000 1.040 170 N HN 0.925 nan 8.380 nan 0.000 0.494 171 A N 0.829 123.721 122.820 0.120 0.000 2.609 171 A HA -0.162 4.144 4.320 -0.022 0.000 0.232 171 A C 1.056 178.682 177.584 0.070 0.000 1.041 171 A CA -0.116 51.974 52.037 0.088 0.000 0.753 171 A CB -0.125 18.942 19.000 0.112 0.000 0.966 171 A HN 0.659 nan 8.150 nan 0.000 0.510 172 W N 4.413 125.681 121.300 -0.053 0.000 2.287 172 W HA -0.218 4.431 4.660 -0.017 0.000 0.341 172 W C -1.298 175.211 176.519 -0.016 0.000 1.361 172 W CA 2.991 60.312 57.345 -0.040 0.000 1.241 172 W CB -1.507 27.927 29.460 -0.042 0.000 1.120 172 W HN 0.550 nan 8.180 nan 0.000 0.468 173 P HA 0.127 nan 4.420 nan 0.000 0.255 173 P C -0.209 176.702 177.300 -0.648 0.000 1.357 173 P CA 0.061 62.233 63.100 -1.547 0.000 0.839 173 P CB -0.995 29.664 31.700 -1.734 0.000 1.356 174 c N 1.417 119.800 118.600 -0.362 0.000 2.534 174 c HA 0.348 4.904 4.570 -0.022 0.000 0.385 174 c C -2.069 171.922 174.090 -0.166 0.000 1.264 174 c CA -1.538 54.667 56.329 -0.207 0.000 2.342 174 c CB -0.030 42.408 42.510 -0.119 0.000 2.564 174 c HN 0.189 nan 8.230 nan 0.000 0.603 175 P HA 0.172 nan 4.420 nan 0.000 0.275 175 P C 0.064 177.336 177.300 -0.047 0.000 1.276 175 P CA 0.723 63.778 63.100 -0.075 0.000 0.782 175 P CB 0.107 31.768 31.700 -0.065 0.000 0.851 176 N N 1.043 119.727 118.700 -0.026 0.000 1.175 176 N HA -0.181 4.546 4.740 -0.022 0.000 0.114 176 N C -0.289 175.214 175.510 -0.011 0.000 0.804 176 N CA 0.964 54.009 53.050 -0.008 0.000 0.858 176 N CB -1.943 36.540 38.487 -0.007 0.000 1.032 176 N HN 0.281 nan 8.380 nan 0.000 0.617 177 T N 1.658 116.206 114.554 -0.010 0.000 2.733 177 T HA 0.562 4.898 4.350 -0.022 0.000 0.294 177 T C 0.302 174.982 174.700 -0.033 0.000 0.956 177 T CA -0.578 61.515 62.100 -0.013 0.000 0.987 177 T CB 0.673 69.539 68.868 -0.003 0.000 0.920 177 T HN 0.542 nan 8.240 nan 0.000 0.470 178 V N 0.945 120.828 119.914 -0.051 0.000 2.881 178 V HA 0.735 4.842 4.120 -0.022 0.000 0.316 178 V C -0.547 175.488 176.094 -0.100 0.000 1.070 178 V CA -1.074 61.186 62.300 -0.067 0.000 0.976 178 V CB 1.850 33.627 31.823 -0.076 0.000 1.038 178 V HN 0.540 nan 8.190 nan 0.000 0.446 179 D N 1.141 121.487 120.400 -0.090 0.000 2.294 179 D HA 0.755 5.382 4.640 -0.022 0.000 0.250 179 D C -0.438 175.746 176.300 -0.194 0.000 1.058 179 D CA 0.084 53.992 54.000 -0.154 0.000 0.950 179 D CB 1.415 42.188 40.800 -0.045 0.000 1.158 179 D HN 0.987 nan 8.370 nan 0.000 0.453 180 c N 0.344 118.708 118.600 -0.394 0.000 3.288 180 c HA 0.629 5.186 4.570 -0.022 0.000 0.318 180 c C -1.292 172.417 174.090 -0.635 0.000 1.356 180 c CA -0.848 55.210 56.329 -0.452 0.000 1.359 180 c CB 0.834 42.900 42.510 -0.741 0.000 1.688 180 c HN 0.466 nan 8.230 nan 0.000 0.467 181 F N 0.584 120.219 119.950 -0.525 0.000 2.578 181 F HA 0.664 5.179 4.527 -0.020 0.000 0.311 181 F C 0.223 175.907 175.800 -0.192 0.000 1.094 181 F CA -0.701 57.136 58.000 -0.272 0.000 0.923 181 F CB 1.286 40.170 39.000 -0.192 0.000 1.230 181 F HN 0.338 nan 8.300 nan 0.000 0.450 182 V N 0.498 120.505 119.914 0.153 0.000 3.369 182 V HA 0.605 4.712 4.120 -0.022 0.000 0.309 182 V C 0.017 176.182 176.094 0.119 0.000 1.069 182 V CA -0.928 61.514 62.300 0.236 0.000 1.042 182 V CB 1.598 33.557 31.823 0.226 0.000 1.192 182 V HN 0.789 nan 8.190 nan 0.000 0.447 183 S N 1.579 117.314 115.700 0.057 0.000 2.451 183 S HA 0.423 4.880 4.470 -0.022 0.000 0.301 183 S C 0.398 174.932 174.600 -0.110 0.000 1.116 183 S CA -0.719 57.463 58.200 -0.031 0.000 1.093 183 S CB 0.738 63.907 63.200 -0.052 0.000 1.017 183 S HN 0.898 nan 8.310 nan 0.000 0.482 184 R N 0.279 120.716 120.500 -0.106 0.000 3.266 184 R HA -0.132 4.195 4.340 -0.022 0.000 0.245 184 R C -2.307 173.896 176.300 -0.161 0.000 0.941 184 R CA 0.589 56.602 56.100 -0.145 0.000 0.638 184 R CB -2.842 27.332 30.300 -0.209 0.000 1.019 184 R HN 0.512 nan 8.270 nan 0.000 0.462 185 P HA -0.202 nan 4.420 nan 0.000 0.223 185 P C 1.694 178.954 177.300 -0.067 0.000 1.144 185 P CA 1.985 65.044 63.100 -0.069 0.000 0.783 185 P CB 0.075 31.774 31.700 -0.002 0.000 0.771 186 T N -2.653 111.862 114.554 -0.065 0.000 2.698 186 T HA -0.147 4.190 4.350 -0.022 0.000 0.260 186 T C 1.848 176.507 174.700 -0.069 0.000 1.044 186 T CA 1.051 63.125 62.100 -0.043 0.000 1.149 186 T CB -1.108 67.745 68.868 -0.024 0.000 0.864 186 T HN 0.102 nan 8.240 nan 0.000 0.419 187 E N 1.176 121.290 120.200 -0.143 0.000 2.130 187 E HA -0.224 4.113 4.350 -0.022 0.000 0.196 187 E C 2.270 178.693 176.600 -0.295 0.000 0.998 187 E CA 1.239 57.489 56.400 -0.251 0.000 0.806 187 E CB -0.114 29.381 29.700 -0.342 0.000 0.738 187 E HN 0.561 nan 8.360 nan 0.000 0.459 188 K N -0.600 119.632 120.400 -0.280 0.000 2.097 188 K HA -0.087 4.220 4.320 -0.022 0.000 0.205 188 K C 2.222 178.903 176.600 0.135 0.000 1.050 188 K CA 1.584 57.729 56.287 -0.237 0.000 0.938 188 K CB -0.043 32.163 32.500 -0.491 0.000 0.718 188 K HN 0.111 nan 8.250 nan 0.000 0.442 189 T N 0.967 115.576 114.554 0.092 0.000 2.735 189 T HA -0.088 4.248 4.350 -0.022 0.000 0.256 189 T C 1.957 176.805 174.700 0.246 0.000 1.042 189 T CA 0.978 63.189 62.100 0.185 0.000 1.147 189 T CB -0.205 68.719 68.868 0.092 0.000 0.865 189 T HN -0.101 nan 8.240 nan 0.000 0.421 190 V N 1.184 121.205 119.914 0.178 0.000 2.251 190 V HA -0.304 3.803 4.120 -0.022 0.000 0.259 190 V C 2.024 178.285 176.094 0.279 0.000 1.078 190 V CA 2.094 64.510 62.300 0.195 0.000 1.072 190 V CB -0.767 31.121 31.823 0.108 0.000 0.681 190 V HN 0.562 nan 8.190 nan 0.000 0.454 191 F N -0.508 119.427 119.950 -0.025 0.000 2.604 191 F HA -0.093 4.421 4.527 -0.021 0.000 0.298 191 F C 2.287 178.153 175.800 0.109 0.000 1.131 191 F CA 0.816 58.801 58.000 -0.026 0.000 1.457 191 F CB -0.191 38.835 39.000 0.043 0.000 1.095 191 F HN 0.214 nan 8.300 nan 0.000 0.574 192 T N -0.879 113.956 114.554 0.469 0.000 2.978 192 T HA -0.069 4.268 4.350 -0.022 0.000 0.262 192 T C 2.130 177.058 174.700 0.381 0.000 1.063 192 T CA 0.450 62.880 62.100 0.550 0.000 1.140 192 T CB -0.272 68.959 68.868 0.606 0.000 0.886 192 T HN -0.009 nan 8.240 nan 0.000 0.470 193 V N 1.386 121.517 119.914 0.362 0.000 2.214 193 V HA -0.169 3.938 4.120 -0.022 0.000 0.244 193 V C 2.168 178.433 176.094 0.284 0.000 1.045 193 V CA 1.831 64.342 62.300 0.351 0.000 0.993 193 V CB -0.735 31.332 31.823 0.408 0.000 0.633 193 V HN 0.312 nan 8.190 nan 0.000 0.449 194 F N -0.586 119.347 119.950 -0.028 0.000 2.045 194 F HA -0.295 4.219 4.527 -0.021 0.000 0.297 194 F C 2.531 178.200 175.800 -0.220 0.000 1.114 194 F CA 1.911 59.841 58.000 -0.117 0.000 1.207 194 F CB -1.008 37.872 39.000 -0.200 0.000 0.964 194 F HN 0.102 nan 8.300 nan 0.000 0.486 195 M N -1.452 118.009 119.600 -0.232 0.000 2.358 195 M HA -0.154 4.313 4.480 -0.022 0.000 0.264 195 M C 2.195 178.161 176.300 -0.557 0.000 1.064 195 M CA 1.264 56.116 55.300 -0.747 0.000 1.093 195 M CB -0.980 30.486 32.600 -1.890 0.000 1.401 195 M HN 0.201 nan 8.290 nan 0.000 0.440 196 I N 0.213 120.704 120.570 -0.133 0.000 2.703 196 I HA 0.020 4.177 4.170 -0.022 0.000 0.259 196 I C 2.351 178.496 176.117 0.046 0.000 1.151 196 I CA 0.593 61.965 61.300 0.120 0.000 1.470 196 I CB -0.334 37.862 38.000 0.327 0.000 1.112 196 I HN 0.107 nan 8.210 nan 0.000 0.437 197 A N -0.261 122.560 122.820 0.002 0.000 1.841 197 A HA -0.135 4.171 4.320 -0.022 0.000 0.214 197 A C 2.297 179.826 177.584 -0.093 0.000 1.195 197 A CA 1.949 53.953 52.037 -0.054 0.000 0.611 197 A CB -1.210 17.724 19.000 -0.109 0.000 0.835 197 A HN 0.187 nan 8.150 nan 0.000 0.443 198 V N 0.055 119.895 119.914 -0.123 0.000 2.688 198 V HA -0.187 3.920 4.120 -0.022 0.000 0.256 198 V C 2.677 178.723 176.094 -0.080 0.000 1.084 198 V CA 2.146 64.368 62.300 -0.130 0.000 1.103 198 V CB -0.505 31.258 31.823 -0.101 0.000 0.688 198 V HN 0.623 nan 8.190 nan 0.000 0.480 199 S N -0.234 115.434 115.700 -0.053 0.000 2.428 199 S HA -0.025 4.432 4.470 -0.022 0.000 0.230 199 S C 1.943 176.549 174.600 0.010 0.000 1.014 199 S CA 1.204 59.410 58.200 0.010 0.000 0.957 199 S CB -0.091 63.165 63.200 0.094 0.000 0.784 199 S HN 0.669 nan 8.310 nan 0.000 0.499 200 G N 1.177 109.968 108.800 -0.016 0.000 2.408 200 G HA2 0.025 3.972 3.960 -0.022 0.000 0.213 200 G HA3 0.025 3.972 3.960 -0.022 0.000 0.213 200 G C 1.332 176.214 174.900 -0.031 0.000 1.177 200 G CA 0.377 45.461 45.100 -0.027 0.000 0.802 200 G HN 0.494 nan 8.290 nan 0.000 0.533 201 I N 0.688 121.229 120.570 -0.049 0.000 2.091 201 I HA -0.272 3.885 4.170 -0.022 0.000 0.239 201 I C 2.601 178.706 176.117 -0.021 0.000 1.061 201 I CA 0.931 62.204 61.300 -0.046 0.000 1.317 201 I CB -0.285 37.654 38.000 -0.101 0.000 1.031 201 I HN 0.154 nan 8.210 nan 0.000 0.401 202 C N 0.484 119.768 119.300 -0.026 0.000 2.443 202 C HA -0.077 4.370 4.460 -0.022 0.000 0.290 202 C C 2.608 177.604 174.990 0.010 0.000 1.476 202 C CA 0.504 59.525 59.018 0.006 0.000 1.772 202 C CB -1.326 26.426 27.740 0.020 0.000 1.714 202 C HN 0.429 nan 8.230 nan 0.000 0.562 203 I N -0.161 120.408 120.570 -0.003 0.000 2.277 203 I HA -0.135 4.022 4.170 -0.022 0.000 0.243 203 I C 2.326 178.431 176.117 -0.019 0.000 1.094 203 I CA 1.306 62.598 61.300 -0.013 0.000 1.393 203 I CB -0.225 37.765 38.000 -0.017 0.000 1.078 203 I HN 0.264 nan 8.210 nan 0.000 0.417 204 L N 0.215 121.430 121.223 -0.013 0.000 2.017 204 L HA -0.231 4.096 4.340 -0.022 0.000 0.208 204 L C 2.551 179.411 176.870 -0.016 0.000 1.073 204 L CA 1.373 56.206 54.840 -0.013 0.000 0.745 204 L CB -0.677 41.379 42.059 -0.005 0.000 0.894 204 L HN 0.273 nan 8.230 nan 0.000 0.432 205 L N -0.319 120.908 121.223 0.007 0.000 2.042 205 L HA -0.253 4.074 4.340 -0.022 0.000 0.210 205 L C 2.431 179.284 176.870 -0.028 0.000 1.076 205 L CA 1.312 56.155 54.840 0.005 0.000 0.749 205 L CB -0.894 41.209 42.059 0.073 0.000 0.893 205 L HN 0.421 nan 8.230 nan 0.000 0.432 206 N N -0.096 118.590 118.700 -0.023 0.000 2.120 206 N HA -0.162 4.565 4.740 -0.022 0.000 0.188 206 N C 1.779 177.256 175.510 -0.055 0.000 1.024 206 N CA 1.122 54.143 53.050 -0.048 0.000 0.852 206 N CB -0.260 38.197 38.487 -0.049 0.000 1.003 206 N HN 0.129 nan 8.380 nan 0.000 0.424 207 V N 0.541 120.429 119.914 -0.044 0.000 2.719 207 V HA -0.101 4.006 4.120 -0.022 0.000 0.252 207 V C 2.026 178.103 176.094 -0.028 0.000 1.065 207 V CA 1.420 63.700 62.300 -0.032 0.000 1.086 207 V CB -0.443 31.364 31.823 -0.026 0.000 0.700 207 V HN 0.279 nan 8.190 nan 0.000 0.467 208 T N -0.331 114.188 114.554 -0.059 0.000 2.821 208 T HA -0.150 4.186 4.350 -0.022 0.000 0.267 208 T C 1.726 176.331 174.700 -0.158 0.000 1.046 208 T CA 1.719 63.751 62.100 -0.114 0.000 1.139 208 T CB -0.043 68.712 68.868 -0.189 0.000 0.871 208 T HN 0.448 nan 8.240 nan 0.000 0.454 209 E N 0.485 120.612 120.200 -0.123 0.000 2.208 209 E HA 0.059 4.396 4.350 -0.022 0.000 0.193 209 E C 1.750 178.368 176.600 0.029 0.000 0.988 209 E CA 0.274 56.641 56.400 -0.055 0.000 0.828 209 E CB -0.211 29.471 29.700 -0.030 0.000 0.763 209 E HN 0.244 nan 8.360 nan 0.000 0.478 210 L N -0.484 120.742 121.223 0.005 0.000 2.313 210 L HA -0.040 4.287 4.340 -0.022 0.000 0.214 210 L C 2.027 178.926 176.870 0.049 0.000 1.119 210 L CA 0.972 55.823 54.840 0.019 0.000 0.809 210 L CB -0.279 41.784 42.059 0.008 0.000 0.933 210 L HN 0.273 nan 8.230 nan 0.000 0.449 211 C N -1.533 117.812 119.300 0.076 0.000 2.476 211 C HA -0.138 4.308 4.460 -0.022 0.000 0.278 211 C C 2.636 177.760 174.990 0.223 0.000 1.274 211 C CA 0.231 59.323 59.018 0.124 0.000 1.713 211 C CB -0.764 27.055 27.740 0.133 0.000 2.039 211 C HN 0.594 nan 8.230 nan 0.000 0.484 212 Y N 1.028 121.338 120.300 0.016 0.000 2.403 212 Y HA 0.062 4.599 4.550 -0.022 0.000 0.291 212 Y C 2.100 178.028 175.900 0.046 0.000 1.143 212 Y CA 1.206 59.325 58.100 0.031 0.000 1.257 212 Y CB -0.500 37.983 38.460 0.039 0.000 0.984 212 Y HN 0.321 nan 8.280 nan 0.000 0.550 213 L N -1.320 120.020 121.223 0.195 0.000 2.592 213 L HA 0.024 4.351 4.340 -0.022 0.000 0.227 213 L C 1.526 178.425 176.870 0.049 0.000 1.127 213 L CA 0.235 55.157 54.840 0.138 0.000 0.884 213 L CB -0.041 42.101 42.059 0.138 0.000 1.065 213 L HN 0.147 nan 8.230 nan 0.000 0.457 214 L N -1.166 120.069 121.223 0.020 0.000 2.556 214 L HA 0.102 4.429 4.340 -0.022 0.000 0.226 214 L C 2.030 178.879 176.870 -0.034 0.000 1.089 214 L CA 0.260 55.058 54.840 -0.070 0.000 0.864 214 L CB 0.301 42.327 42.059 -0.055 0.000 1.067 214 L HN 0.194 nan 8.230 nan 0.000 0.477 215 I N 0.346 120.924 120.570 0.013 0.000 2.162 215 I HA -0.220 3.937 4.170 -0.022 0.000 0.238 215 I C 2.414 178.552 176.117 0.034 0.000 1.076 215 I CA 1.276 62.577 61.300 0.001 0.000 1.353 215 I CB -0.141 37.818 38.000 -0.068 0.000 1.063 215 I HN 0.254 nan 8.210 nan 0.000 0.408 216 R N -0.384 120.143 120.500 0.044 0.000 2.334 216 R HA 0.042 4.369 4.340 -0.022 0.000 0.220 216 R C -0.132 176.286 176.300 0.197 0.000 0.917 216 R CA -0.297 55.855 56.100 0.087 0.000 1.073 216 R CB -0.370 29.960 30.300 0.051 0.000 1.056 216 R HN 0.182 nan 8.270 nan 0.000 0.506 217 Y N 0.000 120.336 120.300 0.059 0.000 2.660 217 Y HA 0.000 4.537 4.550 -0.022 0.000 0.201 217 Y CA 0.000 58.148 58.100 0.079 0.000 1.940 217 Y CB 0.000 38.483 38.460 0.039 0.000 1.050 217 Y HN 0.000 nan 8.280 nan 0.000 0.758